data_bmse001031 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001031 _Entry.Title ; 2_3_dihydro_2_oxofuran_5_acetate ; _Entry.Version_type update _Entry.Submission_date 2012-09-07 _Entry.Accession_date 2012-09-07 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-26 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001031 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse001031 2 Mark Anderson E. bmse001031 3 John Markley L. bmse001031 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse001031 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001031 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 4 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001031 3 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse001031 2 . . 2013-03-06 2012-09-07 update BMRB 'Added PubChem SID 160963350 to database loop' bmse001031 1 . . 2013-02-26 2012-09-07 original BMRB 'Original spectra from BMRB' bmse001031 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001031 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse001031 1 2 T. Barrett T. . bmse001031 1 3 D. Benson D. A. bmse001031 1 4 S. Bryant S. H. bmse001031 1 5 K. Canese K. . bmse001031 1 6 V. Chetvenin V. . bmse001031 1 7 D. Church D. M. bmse001031 1 8 M. DiCuccio M. . bmse001031 1 9 R. Edgar R. . bmse001031 1 10 S. Federhen S. . bmse001031 1 11 L. Geer L. Y. bmse001031 1 12 W. Helmberg W. . bmse001031 1 13 Y. Kapustin Y. . bmse001031 1 14 D. Kenton D. L. bmse001031 1 15 O. Khovayko O. . bmse001031 1 16 D. Lipman D. J. bmse001031 1 17 T. Madden T. L. bmse001031 1 18 D. Maglott D. R. bmse001031 1 19 J. Ostell J. . bmse001031 1 20 K. Pruitt K. D. bmse001031 1 21 G. Schuler G. D. bmse001031 1 22 L. Schriml L. M. bmse001031 1 23 E. Sequeira E. . bmse001031 1 24 S. Sherry S. T. bmse001031 1 25 K. Sirotkin K. . bmse001031 1 26 A. Souvorov A. . bmse001031 1 27 G. Starchenko G. . bmse001031 1 28 T. Suzek T. O. bmse001031 1 29 R. Tatusov R. . bmse001031 1 30 T. Tatusova T. A. bmse001031 1 31 L. Bagner L. . bmse001031 1 32 E. Yaschenko E. . bmse001031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001031 _Assembly.ID 1 _Assembly.Name 2,3-dihydro-2-oxofuran-5-acetate _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2,3-dihydro-2-oxofuran-5-acetate 1 $entity_1 yes native no no bmse001031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001031 _Entity.ID 1 _Entity.Name 2,3-dihydro-2-oxofuran-5-acetate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse001031 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001031 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 'not applicable' bmse001031 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001031 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001031 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001031 _Chem_comp.ID 1 _Chem_comp.Name 2,3-dihydro-2-oxofuran-5-acetate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001031 _Chem_comp.InChI_code InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H5 O4' _Chem_comp.Formula_weight 141.1015 _Chem_comp.Formula_mono_iso_wt_nat 141.0187836489 _Chem_comp.Formula_mono_iso_wt_13C 147.0389126757 _Chem_comp.Formula_mono_iso_wt_15N 141.0187836489 _Chem_comp.Formula_mono_iso_wt_13C_15N 147.0389126757 _Chem_comp.Image_file_name bmse001031.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001031.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID (5-oxo-4,5-dihydrofuran-2-yl)acetate synonym bmse001031 1 2,3-dihydro-2-oxofuran-5-acetate synonym bmse001031 1 2-oxo-2,3-dihydrofuran-5-acetate synonym bmse001031 1 3-oxoadipate-enol-lactone synonym bmse001031 1 4,5-dihydro-5-oxofuran-2-acetate synonym bmse001031 1 5-oxo-4,5-dihydro-2-furylacetate synonym bmse001031 1 5-oxo-4,5-dihydrofuran-2-acetate synonym bmse001031 1 beta-ketoadipate-enol-lactone synonym bmse001031 1 enol-lactone synonym bmse001031 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 INCHI ALATIS 3.003 bmse001031 1 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 INCHI na na bmse001031 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 2-(2-oxo-3H-furan-5-yl)acetate PUBCHEM_IUPAC_CAS_NAME bmse001031 1 2-(2-oxo-3H-furan-5-yl)acetate PUBCHEM_IUPAC_NAME bmse001031 1 2-(2-oxo-3H-furan-5-yl)acetate PUBCHEM_IUPAC_OPENEYE_NAME bmse001031 1 2-(2-oxidanylidene-3H-furan-5-yl)ethanoate PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001031 1 2-(2-keto-3H-furan-5-yl)acetate PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001031 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C=C(OC1=O)CC(=O)[O-] bmse001031 1 isomeric C1C=C(OC1=O)CC(=O)[O-] bmse001031 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O10 O 3.7601 -0.9630 1 bmse001031 1 O9 O 2.0000 -0.6843 2 bmse001031 1 O7 O 7.2144 -0.3241 3 bmse001031 1 O8 O 6.0554 0.9630 4 bmse001031 1 C4 C 4.5691 -0.3752 5 bmse001031 1 C2 C 3.2601 0.5758 6 bmse001031 1 C1 C 4.2601 0.5758 7 bmse001031 1 C3 C 5.5202 -0.6843 8 bmse001031 1 C6 C 2.9511 -0.3752 9 bmse001031 1 C5 C 6.2633 -0.0151 10 bmse001031 1 H12 H 3.3249 1.1924 11 bmse001031 1 H13 H 2.6536 0.7047 12 bmse001031 1 H11 H 4.6245 1.0774 13 bmse001031 1 H14 H 5.2291 -1.2317 14 bmse001031 1 H15 H 6.0087 -1.0660 15 bmse001031 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C7 BMRB bmse001031 1 C1 C1 ALATIS bmse001031 1 C2 C6 BMRB bmse001031 1 C2 C2 ALATIS bmse001031 1 C3 C8 BMRB bmse001031 1 C3 C3 ALATIS bmse001031 1 C4 C5 BMRB bmse001031 1 C4 C4 ALATIS bmse001031 1 C5 C10 BMRB bmse001031 1 C5 C5 ALATIS bmse001031 1 C6 C9 BMRB bmse001031 1 C6 C6 ALATIS bmse001031 1 H11 H13 BMRB bmse001031 1 H11 H11 ALATIS bmse001031 1 H12 H11 BMRB bmse001031 1 H12 H12 ALATIS bmse001031 1 H13 H12 BMRB bmse001031 1 H13 H13 ALATIS bmse001031 1 H14 H14 BMRB bmse001031 1 H14 H14 ALATIS bmse001031 1 H15 H15 BMRB bmse001031 1 H15 H15 ALATIS bmse001031 1 O10 O1 BMRB bmse001031 1 O10 O10 ALATIS bmse001031 1 O7 O3 BMRB bmse001031 1 O7 O7 ALATIS bmse001031 1 O8 O4 BMRB bmse001031 1 O8 O8 ALATIS bmse001031 1 O9 O2 BMRB bmse001031 1 O9 O9 ALATIS bmse001031 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O10 C4 bmse001031 1 2 covalent SING O10 C6 bmse001031 1 3 covalent DOUB O9 C6 bmse001031 1 4 covalent SING O7 C5 bmse001031 1 5 covalent DOUB O8 C5 bmse001031 1 6 covalent DOUB C4 C1 bmse001031 1 7 covalent SING C4 C3 bmse001031 1 8 covalent SING C2 C1 bmse001031 1 9 covalent SING C2 C6 bmse001031 1 10 covalent SING C2 H12 bmse001031 1 11 covalent SING C2 H13 bmse001031 1 12 covalent SING C1 H11 bmse001031 1 13 covalent SING C3 C5 bmse001031 1 14 covalent SING C3 H14 bmse001031 1 15 covalent SING C3 H15 bmse001031 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no ChEBI CHEBI:58425 . 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 no ChemSpider 19951100 . 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 no PubChem 160963350 sid 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 no PubChem 2012 sid 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 yes PubChem 23615198 cid 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 no PubChem 46475579 sid 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 no PubChem 92741345 sid 2,3-dihydro-2-oxofuran-5-acetate 'matching entry' bmse001031 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse001031 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001031 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2,3-dihydro-2-oxofuran-5-acetate 'natural abundance' 1 $entity_1 Solute 100 mM sigma 2,3-dihydro-2-oxofuran-5-acetate bmse001031 1 2 DMSO . . . Solvent 100 % . . bmse001031 1 3 TMS . . . Reference 0.05 mM . . bmse001031 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001031 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001031 1 temperature 298 K bmse001031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001031 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001031 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001031 1 'Data analysis' bmse001031 1 'Peak picking' bmse001031 1 Processing bmse001031 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse001031 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001031 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001031 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001031 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001031 1 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001031 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001031 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001031 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001031 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001031 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001031 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001031 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001031 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001031 1 6 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001031 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001031 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001031 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001031 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001031 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001031 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001031 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse001031 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001031 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001031 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse001031 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 9615.38461538462 bmse001031 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001031 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001031 1 2 bmse001031 1 3 bmse001031 1 4 bmse001031 1 5 bmse001031 1 6 bmse001031 1 7 bmse001031 1 8 bmse001031 1 9 bmse001031 1 10 bmse001031 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.27 Height bmse001031 1 2 0.54 Height bmse001031 1 3 0.62 Height bmse001031 1 4 2.65 Height bmse001031 1 5 4.79 Height bmse001031 1 6 3.19 Height bmse001031 1 7 4.49 Height bmse001031 1 8 6.37 Height bmse001031 1 9 3.94 Height bmse001031 1 10 15.00 Height bmse001031 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.4579 bmse001031 1 2 1 3.4462 bmse001031 1 3 1 3.4345 bmse001031 1 4 1 2.6611 bmse001031 1 5 1 2.6506 bmse001031 1 6 1 2.6397 bmse001031 1 7 1 2.3872 bmse001031 1 8 1 2.3763 bmse001031 1 9 1 2.3658 bmse001031 1 10 1 2.0979 bmse001031 1 stop_ save_